(E)-N-(3-tert-butyl-1-pyridin-2-ylpyrazol-5-yl)-3-(3-fluoro-4-methoxyphenyl)prop-2-enamide

C22H23FN4O2 — CID 56550984

IUPAC(E)-N-(3-tert-butyl-1-pyridin-2-ylpyrazol-5-yl)-3-(3-fluoro-4-methoxyphenyl)prop-2-enamide
SMILESCOc1ccc(/C=C/C(=O)Nc2cc(C(C)(C)C)nn2-c2ccccn2)cc1F
InChIInChI=1S/C22H23FN4O2/c1-22(2,3)18-14-20(27(26-18)19-7-5-6-12-24-19)25-21(28)11-9-15-8-10-17(29-4)16(23)13-15/h5-14H,1-4H3,(H,25,28)/b11-9+
InChIKeyXWPCDPRLTBDRQT-PKNBQFBNSA-N
MW394.45 g/mol
LogP4.36
Rot. Bonds5

About (E)-N-(3-tert-butyl-1-pyridin-2-ylpyrazol-5-yl)-3-(3-fluoro-4-methoxyphenyl)prop-2-enamide

(E)-N-(3-tert-butyl-1-pyridin-2-ylpyrazol-5-yl)-3-(3-fluoro-4-methoxyphenyl)prop-2-enamide (PubChem CID 56550984) has the molecular formula C22H23FN4O2 and a molecular weight of 394.45 g/mol. Its IUPAC name is (E)-N-(3-tert-butyl-1-pyridin-2-ylpyrazol-5-yl)-3-(3-fluoro-4-methoxyphenyl)prop-2-enamide.

Molecular Properties

Compound Name(E)-N-(3-tert-butyl-1-pyridin-2-ylpyrazol-5-yl)-3-(3-fluoro-4-methoxyphenyl)prop-2-enamide
PubChem CID56550984
Molecular FormulaC22H23FN4O2
Molecular Weight394.45 g/mol
Exact Mass394.18
IUPAC Name(E)-N-(3-tert-butyl-1-pyridin-2-ylpyrazol-5-yl)-3-(3-fluoro-4-methoxyphenyl)prop-2-enamide
SMILESCOc1ccc(/C=C/C(=O)Nc2cc(C(C)(C)C)nn2-c2ccccn2)cc1F
InChIInChI=1S/C22H23FN4O2/c1-22(2,3)18-14-20(27(26-18)19-7-5-6-12-24-19)25-21(28)11-9-15-8-10-17(29-4)16(23)13-15/h5-14H,1-4H3,(H,25,28)/b11-9+
InChIKeyXWPCDPRLTBDRQT-PKNBQFBNSA-N
XLogP4.36
TPSA69.04 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.45
LogP ≤ 54.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

(E)-N-(3-tert-butyl-1-pyridin-2-ylpyrazol-5-yl)-3-(4-chloro-3-nitrophenyl)prop-2-enamide
CID 56550983
N-(3-tert-butyl-1-pyridin-2-ylpyrazol-5-yl)hexa-2,4-dienamide
CID 72687232
2-(4-bromo-2-fluorophenoxy)-N-(3-tert-butyl-1-pyridin-2-ylpyrazol-5-yl)acetamide
CID 56531553
N-(3-tert-butyl-1-phenylpyrazol-5-yl)-3-(2,5-dimethoxyphenyl)prop-2-enamide
CID 3467308
(E)-N-(3-tert-butyl-1-phenylpyrazol-5-yl)-3-(3-chlorophenyl)prop-2-enamide
CID 2473791
N-(3-tert-butyl-1-phenylpyrazol-5-yl)-3-(3-chlorophenyl)prop-2-enamide
CID 5125643
(E)-3-(3-fluoro-4-methoxyphenyl)-N-quinolin-8-ylprop-2-enamide
CID 18200446
N-(3-tert-butyl-1-pyridin-2-ylpyrazol-5-yl)-2-ethoxybenzamide
CID 56531789
(E)-3-(3-fluoro-4-methoxyphenyl)-N-[(2-methylpropan-2-yl)oxy]prop-2-enamide
CID 82723472
2-bromo-N-(3-tert-butyl-1-pyridin-2-ylpyrazol-5-yl)-5-fluorobenzamide
CID 56550955
N-(3-tert-butyl-1-pyridin-2-ylpyrazol-5-yl)-3-(2-fluorophenyl)sulfanylpropanamide
CID 56531405
(E)-3-(3-fluoro-4-methoxyphenyl)-N-[5-methyl-2-(4-nitrophenyl)pyrazol-3-yl]prop-2-enamide
CID 55519065

Frequently Asked Questions

What is the IUPAC name of (E)-N-(3-tert-butyl-1-pyridin-2-ylpyrazol-5-yl)-3-(3-fluoro-4-methoxyphenyl)prop-2-enamide?
The IUPAC name of (E)-N-(3-tert-butyl-1-pyridin-2-ylpyrazol-5-yl)-3-(3-fluoro-4-methoxyphenyl)prop-2-enamide (CID 56550984) is (E)-N-(3-tert-butyl-1-pyridin-2-ylpyrazol-5-yl)-3-(3-fluoro-4-methoxyphenyl)prop-2-enamide.
What is the SMILES notation for (E)-N-(3-tert-butyl-1-pyridin-2-ylpyrazol-5-yl)-3-(3-fluoro-4-methoxyphenyl)prop-2-enamide?
The canonical SMILES for (E)-N-(3-tert-butyl-1-pyridin-2-ylpyrazol-5-yl)-3-(3-fluoro-4-methoxyphenyl)prop-2-enamide is COc1ccc(/C=C/C(=O)Nc2cc(C(C)(C)C)nn2-c2ccccn2)cc1F.
What is the InChIKey of (E)-N-(3-tert-butyl-1-pyridin-2-ylpyrazol-5-yl)-3-(3-fluoro-4-methoxyphenyl)prop-2-enamide?
The InChIKey is XWPCDPRLTBDRQT-PKNBQFBNSA-N. The full InChI is InChI=1S/C22H23FN4O2/c1-22(2,3)18-14-20(27(26-18)19-7-5-6-12-24-19)25-21(28)11-9-15-8-10-17(29-4)16(23)13-15/h5-14H,1-4H3,(H,25,28)/b11-9+.
What are the key properties of (E)-N-(3-tert-butyl-1-pyridin-2-ylpyrazol-5-yl)-3-(3-fluoro-4-methoxyphenyl)prop-2-enamide?
(E)-N-(3-tert-butyl-1-pyridin-2-ylpyrazol-5-yl)-3-(3-fluoro-4-methoxyphenyl)prop-2-enamide has a molecular weight of 394.45 g/mol, XLogP of 4.36, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-N-(3-tert-butyl-1-pyridin-2-ylpyrazol-5-yl)-3-(3-fluoro-4-methoxyphenyl)prop-2-enamide is sourced from PubChem (CID 56550984), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).